#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/67/1556782.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1556782
loop_
_publ_author_name
'Aakeröy, Christer B'
'Spartz, Christine L.'
'Dembowski, Sean'
'Dwyre, Savannah'
'Desper, John'
_publ_section_title
;
 A systematic structural study of halogen bonding versus hydrogen bonding
 within competitive supramolecular systems.
;
_journal_coeditor_code           LC5065SUP1
_journal_issue                   'Pt 5'
_journal_name_full               IUCrJ
_journal_page_first              498
_journal_page_last               510
_journal_paper_doi               10.1107/S2052252515010854
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety
;
(C7 H2 F4 I N O) (C7 H10 N2)
;
_chemical_formula_sum            'C14 H12 F4 I N3 O'
_chemical_formula_weight         441.17
_chemical_name_systematic
;
CS---AS-9--3 4-I---F4-PhCHO oxime, 4-(Me2N)-pyridine
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-28 # Formatted by IUCr publCIF system
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.489(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9735(9)
_cell_length_b                   17.2451(11)
_cell_length_c                   13.6166(8)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.86
_cell_measurement_theta_min      2.81
_cell_volume                     3162.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33827
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.07
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  0.8517
_exptl_absorpt_correction_T_min  0.5063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                7877
_reflns_number_total             10414
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {230f0377-8855-4b16-9ff7-716e33e6dce8}
_cod_data_source_file            lc5065.cif
_cod_data_source_block           IF4OX3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1556782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1_1 I 0.238568(15) 0.619982(11) 0.666171(15) 0.03923(7) Uani 1 1 d .
C11_1 C -0.01738(18) 0.82016(13) 0.63176(18) 0.0224(4) Uani 1 1 d .
C12_1 C 0.08197(19) 0.83847(13) 0.64211(18) 0.0240(5) Uani 1 1 d .
F12_1 F 0.11069(13) 0.91197(8) 0.64024(14) 0.0352(4) Uani 1 1 d .
C13_1 C 0.15294(18) 0.78177(15) 0.65205(19) 0.0251(5) Uani 1 1 d .
F13_1 F 0.24662(12) 0.80315(11) 0.66036(13) 0.0385(4) Uani 1 1 d .
C14_1 C 0.1301(2) 0.70361(14) 0.65328(18) 0.0259(5) Uani 1 1 d .
C15_1 C 0.03219(19) 0.68451(13) 0.64337(18) 0.0241(5) Uani 1 1 d .
F15_1 F 0.00362(13) 0.61034(8) 0.64230(13) 0.0337(4) Uani 1 1 d .
C16_1 C -0.03839(18) 0.74151(13) 0.63359(18) 0.0231(4) Uani 1 1 d .
F16_1 F -0.13304(12) 0.71959(9) 0.62407(13) 0.0331(3) Uani 1 1 d .
C17_1 C -0.0984(2) 0.87517(15) 0.6183(2) 0.0319(6) Uani 1 1 d .
H17A_1 H -0.1646 0.8564 0.6039 0.038 Uiso 1 1 calc R
N17_1 N -0.08309(18) 0.94832(12) 0.62526(17) 0.0297(5) Uani 1 1 d .
O17_1 O -0.17064(17) 0.98850(12) 0.61126(19) 0.0446(5) Uani 1 1 d .
H17_1 H -0.1596 1.0363 0.6090 0.054 Uiso 1 1 calc R
N21_1 N -0.1006(2) 1.13091(13) 0.60770(18) 0.0350(5) Uani 1 1 d .
C22_1 C -0.1521(2) 1.19717(15) 0.5983(2) 0.0304(5) Uani 1 1 d .
H22_1 H -0.2217 1.1939 0.5898 0.036 Uiso 1 1 calc R
C23_1 C -0.1107(2) 1.26982(15) 0.60030(18) 0.0276(5) Uani 1 1 d .
H23_1 H -0.1515 1.3146 0.5935 0.033 Uiso 1 1 calc R
C24_1 C -0.0082(2) 1.27793(15) 0.61227(18) 0.0282(5) Uani 1 1 d .
N24_1 N 0.03490(19) 1.34865(14) 0.6159(2) 0.0366(5) Uani 1 1 d .
C25_1 C 0.0461(2) 1.20751(17) 0.6207(2) 0.0337(6) Uani 1 1 d .
H25_1 H 0.1156 1.2083 0.6282 0.040 Uiso 1 1 calc R
C26_1 C -0.0032(3) 1.13844(17) 0.6178(2) 0.0376(7) Uani 1 1 d .
H26_1 H 0.0349 1.0922 0.6235 0.045 Uiso 1 1 calc R
C27_1 C -0.0225(3) 1.41944(16) 0.6111(2) 0.0393(7) Uani 1 1 d .
H27A_1 H -0.0921 1.4063 0.6048 0.059 Uiso 1 1 calc R
H27B_1 H -0.0180 1.4501 0.5519 0.059 Uiso 1 1 calc R
H27C_1 H 0.0039 1.4497 0.6734 0.059 Uiso 1 1 calc R
C28_1 C 0.1398(3) 1.3573(3) 0.6216(3) 0.0534(9) Uani 1 1 d .
H28A_1 H 0.1698 1.3060 0.6211 0.080 Uiso 1 1 calc R
H28B_1 H 0.1732 1.3845 0.6846 0.080 Uiso 1 1 calc R
H28C_1 H 0.1470 1.3873 0.5628 0.080 Uiso 1 1 calc R
I2_2 I 0.730582(16) 0.585320(12) 0.653752(16) 0.04150(7) Uani 1 1 d .
C11_2 C 0.47960(19) 0.38121(13) 0.62297(18) 0.0229(4) Uani 1 1 d .
C12_2 C 0.57873(19) 0.36455(14) 0.63092(19) 0.0255(5) Uani 1 1 d .
F12_2 F 0.60984(13) 0.29107(9) 0.63154(14) 0.0373(4) Uani 1 1 d .
C13_2 C 0.6482(2) 0.42215(15) 0.6392(2) 0.0280(5) Uani 1 1 d .
F13_2 F 0.74224(12) 0.40172(11) 0.64725(15) 0.0408(4) Uani 1 1 d .
C14_2 C 0.6241(2) 0.50016(15) 0.63947(19) 0.0272(5) Uani 1 1 d .
C15_2 C 0.5258(2) 0.51757(13) 0.63106(19) 0.0259(5) Uani 1 1 d .
F15_2 F 0.49552(14) 0.59136(8) 0.62980(14) 0.0372(4) Uani 1 1 d .
C16_2 C 0.45687(19) 0.45980(14) 0.62307(19) 0.0240(5) Uani 1 1 d .
F16_2 F 0.36211(11) 0.48065(9) 0.61532(13) 0.0334(3) Uani 1 1 d .
C17_2 C 0.4006(2) 0.32475(15) 0.6164(2) 0.0294(5) Uani 1 1 d .
H17A_2 H 0.3349 0.3428 0.6092 0.035 Uiso 1 1 calc R
N17_2 N 0.41665(18) 0.25214(12) 0.61980(18) 0.0315(5) Uani 1 1 d .
O17_2 O 0.33054(17) 0.21115(11) 0.61452(19) 0.0421(5) Uani 1 1 d .
H17_2 H 0.3424 0.1634 0.6145 0.051 Uiso 1 1 calc R
N21_2 N 0.4036(2) 0.07053(13) 0.61670(18) 0.0346(5) Uani 1 1 d .
C22_2 C 0.3514(2) 0.00439(15) 0.6041(2) 0.0315(5) Uani 1 1 d .
H22_2 H 0.2815 0.0077 0.5935 0.038 Uiso 1 1 calc R
C23_2 C 0.3930(2) -0.06779(15) 0.60575(19) 0.0282(5) Uani 1 1 d .
H23_2 H 0.3519 -0.1125 0.5965 0.034 Uiso 1 1 calc R
C24_2 C 0.4960(2) -0.07611(15) 0.62095(18) 0.0274(5) Uani 1 1 d .
N24_2 N 0.5392(2) -0.14630(14) 0.6256(2) 0.0367(5) Uani 1 1 d .
C25_2 C 0.5504(2) -0.00587(16) 0.63217(19) 0.0312(5) Uani 1 1 d .
H25_2 H 0.6202 -0.0067 0.6415 0.037 Uiso 1 1 calc R
C26_2 C 0.5018(2) 0.06301(16) 0.6295(2) 0.0353(6) Uani 1 1 d .
H26_2 H 0.5403 0.1091 0.6373 0.042 Uiso 1 1 calc R
C27_2 C 0.4802(3) -0.21685(17) 0.6117(3) 0.0437(7) Uani 1 1 d .
H27A_2 H 0.4108 -0.2038 0.6066 0.066 Uiso 1 1 calc R
H27B_2 H 0.5055 -0.2514 0.6700 0.066 Uiso 1 1 calc R
H27C_2 H 0.4845 -0.2429 0.5491 0.066 Uiso 1 1 calc R
C28_2 C 0.6447(2) -0.1546(2) 0.6345(3) 0.0464(8) Uani 1 1 d .
H28A_2 H 0.6761 -0.1033 0.6428 0.070 Uiso 1 1 calc R
H28B_2 H 0.6539 -0.1792 0.5728 0.070 Uiso 1 1 calc R
H28C_2 H 0.6753 -0.1868 0.6939 0.070 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C16_1 C11_1 C12_1 115.4(2)
C16_1 C11_1 C17_1 118.6(2)
C12_1 C11_1 C17_1 126.0(2)
F12_1 C12_1 C13_1 117.8(2)
F12_1 C12_1 C11_1 120.7(2)
C13_1 C12_1 C11_1 121.5(2)
F13_1 C13_1 C12_1 118.5(2)
F13_1 C13_1 C14_1 119.4(2)
C12_1 C13_1 C14_1 122.1(2)
C15_1 C14_1 C13_1 117.2(2)
C15_1 C14_1 I1_1 121.89(18)
C13_1 C14_1 I1_1 120.91(19)
F15_1 C15_1 C16_1 118.6(2)
F15_1 C15_1 C14_1 121.0(2)
C16_1 C15_1 C14_1 120.4(2)
F16_1 C16_1 C15_1 118.0(2)
F16_1 C16_1 C11_1 118.6(2)
C15_1 C16_1 C11_1 123.4(2)
N17_1 C17_1 C11_1 121.8(3)
N17_1 C17_1 H17A_1 119.1
C11_1 C17_1 H17A_1 119.1
C17_1 N17_1 O17_1 111.2(2)
N17_1 O17_1 H17_1 109.5
C26_1 N21_1 C22_1 115.7(3)
N21_1 C22_1 C23_1 124.2(3)
N21_1 C22_1 H22_1 117.9
C23_1 C22_1 H22_1 117.9
C22_1 C23_1 C24_1 120.2(2)
C22_1 C23_1 H23_1 119.9
C24_1 C23_1 H23_1 119.9
N24_1 C24_1 C23_1 121.6(2)
N24_1 C24_1 C25_1 122.9(3)
C23_1 C24_1 C25_1 115.5(2)
C24_1 N24_1 C27_1 121.3(3)
C24_1 N24_1 C28_1 121.8(3)
C27_1 N24_1 C28_1 116.9(3)
C26_1 C25_1 C24_1 119.2(3)
C26_1 C25_1 H25_1 120.4
C24_1 C25_1 H25_1 120.4
N21_1 C26_1 C25_1 125.2(3)
N21_1 C26_1 H26_1 117.4
C25_1 C26_1 H26_1 117.4
N24_1 C27_1 H27A_1 109.5
N24_1 C27_1 H27B_1 109.5
H27A_1 C27_1 H27B_1 109.5
N24_1 C27_1 H27C_1 109.5
H27A_1 C27_1 H27C_1 109.5
H27B_1 C27_1 H27C_1 109.5
N24_1 C28_1 H28A_1 109.5
N24_1 C28_1 H28B_1 109.5
H28A_1 C28_1 H28B_1 109.5
N24_1 C28_1 H28C_1 109.5
H28A_1 C28_1 H28C_1 109.5
H28B_1 C28_1 H28C_1 109.5
C12_2 C11_2 C16_2 115.1(2)
C12_2 C11_2 C17_2 126.1(2)
C16_2 C11_2 C17_2 118.8(2)
F12_2 C12_2 C13_2 117.6(2)
F12_2 C12_2 C11_2 120.7(2)
C13_2 C12_2 C11_2 121.7(2)
F13_2 C13_2 C12_2 118.3(2)
F13_2 C13_2 C14_2 119.3(2)
C12_2 C13_2 C14_2 122.3(2)
C15_2 C14_2 C13_2 116.6(2)
C15_2 C14_2 I2_2 121.98(18)
C13_2 C14_2 I2_2 121.4(2)
F15_2 C15_2 C16_2 118.4(2)
F15_2 C15_2 C14_2 120.8(2)
C16_2 C15_2 C14_2 120.8(2)
F16_2 C16_2 C15_2 117.9(2)
F16_2 C16_2 C11_2 118.6(2)
C15_2 C16_2 C11_2 123.5(2)
N17_2 C17_2 C11_2 122.2(2)
N17_2 C17_2 H17A_2 118.9
C11_2 C17_2 H17A_2 118.9
C17_2 N17_2 O17_2 111.1(2)
N17_2 O17_2 H17_2 109.5
C22_2 N21_2 C26_2 115.9(2)
N21_2 C22_2 C23_2 123.8(3)
N21_2 C22_2 H22_2 118.1
C23_2 C22_2 H22_2 118.1
C22_2 C23_2 C24_2 120.5(2)
C22_2 C23_2 H23_2 119.7
C24_2 C23_2 H23_2 119.7
N24_2 C24_2 C23_2 121.8(2)
N24_2 C24_2 C25_2 122.9(3)
C23_2 C24_2 C25_2 115.3(2)
C24_2 N24_2 C27_2 121.0(3)
C24_2 N24_2 C28_2 121.6(3)
C27_2 N24_2 C28_2 117.1(3)
C26_2 C25_2 C24_2 119.6(3)
C26_2 C25_2 H25_2 120.2
C24_2 C25_2 H25_2 120.2
N21_2 C26_2 C25_2 124.9(2)
N21_2 C26_2 H26_2 117.6
C25_2 C26_2 H26_2 117.6
N24_2 C27_2 H27A_2 109.5
N24_2 C27_2 H27B_2 109.5
H27A_2 C27_2 H27B_2 109.5
N24_2 C27_2 H27C_2 109.5
H27A_2 C27_2 H27C_2 109.5
H27B_2 C27_2 H27C_2 109.5
N24_2 C28_2 H28A_2 109.5
N24_2 C28_2 H28B_2 109.5
H28A_2 C28_2 H28B_2 109.5
N24_2 C28_2 H28C_2 109.5
H28A_2 C28_2 H28C_2 109.5
H28B_2 C28_2 H28C_2 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1_1 C14_1 2.066(3)
C11_1 C16_1 1.389(3)
C11_1 C12_1 1.394(4)
C11_1 C17_1 1.450(4)
C12_1 F12_1 1.332(3)
C12_1 C13_1 1.373(4)
C13_1 F13_1 1.335(3)
C13_1 C14_1 1.386(3)
C14_1 C15_1 1.378(4)
C15_1 F15_1 1.339(3)
C15_1 C16_1 1.373(3)
C16_1 F16_1 1.348(3)
C17_1 N17_1 1.279(3)
C17_1 H17A_1 0.9500
N17_1 O17_1 1.374(3)
O17_1 H17_1 0.8400
N21_1 C26_1 1.337(4)
N21_1 C22_1 1.339(3)
C22_1 C23_1 1.378(4)
C22_1 H22_1 0.9500
C23_1 C24_1 1.404(4)
C23_1 H23_1 0.9500
C24_1 N24_1 1.356(4)
C24_1 C25_1 1.420(4)
N24_1 C27_1 1.453(4)
N24_1 C28_1 1.454(4)
C25_1 C26_1 1.371(4)
C25_1 H25_1 0.9500
C26_1 H26_1 0.9500
C27_1 H27A_1 0.9800
C27_1 H27B_1 0.9800
C27_1 H27C_1 0.9800
C28_1 H28A_1 0.9800
C28_1 H28B_1 0.9800
C28_1 H28C_1 0.9800
I2_2 C14_2 2.063(3)
C11_2 C12_2 1.390(4)
C11_2 C16_2 1.392(3)
C11_2 C17_2 1.457(4)
C12_2 F12_2 1.339(3)
C12_2 C13_2 1.372(4)
C13_2 F13_2 1.336(3)
C13_2 C14_2 1.387(4)
C14_2 C15_2 1.380(4)
C15_2 F15_2 1.340(3)
C15_2 C16_2 1.370(4)
C16_2 F16_2 1.349(3)
C17_2 N17_2 1.271(3)
C17_2 H17A_2 0.9500
N17_2 O17_2 1.381(3)
O17_2 H17_2 0.8400
N21_2 C22_2 1.340(3)
N21_2 C26_2 1.342(4)
C22_2 C23_2 1.372(4)
C22_2 H22_2 0.9500
C23_2 C24_2 1.406(4)
C23_2 H23_2 0.9500
C24_2 N24_2 1.346(4)
C24_2 C25_2 1.416(4)
N24_2 C27_2 1.453(4)
N24_2 C28_2 1.454(4)
C25_2 C26_2 1.364(4)
C25_2 H25_2 0.9500
C26_2 H26_2 0.9500
C27_2 H27A_2 0.9800
C27_2 H27B_2 0.9800
C27_2 H27C_2 0.9800
C28_2 H28A_2 0.9800
C28_2 H28B_2 0.9800
C28_2 H28C_2 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O17_1 H17_1 N21_1 0.84 1.83 2.649(3) 164.2
O17_2 H17_2 N21_2 0.84 1.81 2.628(3) 163.4
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C16_1 C11_1 C12_1 F12_1 179.2(2)
C17_1 C11_1 C12_1 F12_1 0.0(4)
C16_1 C11_1 C12_1 C13_1 0.8(4)
C17_1 C11_1 C12_1 C13_1 -178.4(2)
F12_1 C12_1 C13_1 F13_1 0.7(3)
C11_1 C12_1 C13_1 F13_1 179.2(2)
F12_1 C12_1 C13_1 C14_1 -179.0(2)
C11_1 C12_1 C13_1 C14_1 -0.6(4)
F13_1 C13_1 C14_1 C15_1 -179.3(2)
C12_1 C13_1 C14_1 C15_1 0.4(4)
F13_1 C13_1 C14_1 I1_1 -0.7(3)
C12_1 C13_1 C14_1 I1_1 179.06(18)
C13_1 C14_1 C15_1 F15_1 179.0(2)
I1_1 C14_1 C15_1 F15_1 0.4(3)
C13_1 C14_1 C15_1 C16_1 -0.5(4)
I1_1 C14_1 C15_1 C16_1 -179.13(18)
F15_1 C15_1 C16_1 F16_1 0.4(3)
C14_1 C15_1 C16_1 F16_1 180.0(2)
F15_1 C15_1 C16_1 C11_1 -178.7(2)
C14_1 C15_1 C16_1 C11_1 0.8(4)
C12_1 C11_1 C16_1 F16_1 179.9(2)
C17_1 C11_1 C16_1 F16_1 -0.8(4)
C12_1 C11_1 C16_1 C15_1 -0.9(4)
C17_1 C11_1 C16_1 C15_1 178.3(2)
C16_1 C11_1 C17_1 N17_1 173.4(3)
C12_1 C11_1 C17_1 N17_1 -7.4(4)
C11_1 C17_1 N17_1 O17_1 -179.0(2)
C26_1 N21_1 C22_1 C23_1 -1.1(4)
N21_1 C22_1 C23_1 C24_1 0.3(4)
C22_1 C23_1 C24_1 N24_1 -179.1(2)
C22_1 C23_1 C24_1 C25_1 0.6(4)
C23_1 C24_1 N24_1 C27_1 2.2(4)
C25_1 C24_1 N24_1 C27_1 -177.5(3)
C23_1 C24_1 N24_1 C28_1 -175.9(3)
C25_1 C24_1 N24_1 C28_1 4.4(4)
N24_1 C24_1 C25_1 C26_1 179.0(3)
C23_1 C24_1 C25_1 C26_1 -0.7(4)
C22_1 N21_1 C26_1 C25_1 1.0(4)
C24_1 C25_1 C26_1 N21_1 -0.1(4)
C16_2 C11_2 C12_2 F12_2 -179.9(2)
C17_2 C11_2 C12_2 F12_2 1.1(4)
C16_2 C11_2 C12_2 C13_2 0.6(4)
C17_2 C11_2 C12_2 C13_2 -178.4(3)
F12_2 C12_2 C13_2 F13_2 0.1(4)
C11_2 C12_2 C13_2 F13_2 179.6(2)
F12_2 C12_2 C13_2 C14_2 -180.0(2)
C11_2 C12_2 C13_2 C14_2 -0.5(4)
F13_2 C13_2 C14_2 C15_2 -179.9(2)
C12_2 C13_2 C14_2 C15_2 0.1(4)
F13_2 C13_2 C14_2 I2_2 -0.8(3)
C12_2 C13_2 C14_2 I2_2 179.3(2)
C13_2 C14_2 C15_2 F15_2 -179.5(2)
I2_2 C14_2 C15_2 F15_2 1.4(3)
C13_2 C14_2 C15_2 C16_2 0.1(4)
I2_2 C14_2 C15_2 C16_2 -179.09(18)
F15_2 C15_2 C16_2 F16_2 -0.6(3)
C14_2 C15_2 C16_2 F16_2 179.8(2)
F15_2 C15_2 C16_2 C11_2 179.7(2)
C14_2 C15_2 C16_2 C11_2 0.1(4)
C12_2 C11_2 C16_2 F16_2 179.8(2)
C17_2 C11_2 C16_2 F16_2 -1.1(4)
C12_2 C11_2 C16_2 C15_2 -0.5(4)
C17_2 C11_2 C16_2 C15_2 178.6(2)
C12_2 C11_2 C17_2 N17_2 1.7(4)
C16_2 C11_2 C17_2 N17_2 -177.3(3)
C11_2 C17_2 N17_2 O17_2 178.5(2)
C26_2 N21_2 C22_2 C23_2 1.2(4)
N21_2 C22_2 C23_2 C24_2 -0.2(4)
C22_2 C23_2 C24_2 N24_2 178.2(3)
C22_2 C23_2 C24_2 C25_2 -1.0(4)
C23_2 C24_2 N24_2 C27_2 2.1(4)
C25_2 C24_2 N24_2 C27_2 -178.8(3)
C23_2 C24_2 N24_2 C28_2 175.8(3)
C25_2 C24_2 N24_2 C28_2 -5.0(4)
N24_2 C24_2 C25_2 C26_2 -178.1(3)
C23_2 C24_2 C25_2 C26_2 1.1(4)
C22_2 N21_2 C26_2 C25_2 -1.1(4)
C24_2 C25_2 C26_2 N21_2 0.0(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168305942
